Project name: 42e

Status: done

Started: 2026-05-10 13:23:07
Chain sequence(s) A: GSGALALSTIENAQAIIDKAKATGQVPAAALAQADDLITQAKAAYDAENYVEAVKLAQQAVDVVLDALPK
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4640c73fcb0f5b9/tmp/folded.pdb                (00:00:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:24)
Show buried residues
Minimal score value
-3.0611
Maximal score value
1.5294
Average score
-1.095
Total score value
-76.6465
Download the table (csv)

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 G A -0.1852
2 S A 0.2427
3 G A -0.0359
4 A A 0.7315
5 L A 1.5294
6 A A 0.0000
7 L A -0.0756
8 S A -0.3816
9 T A -0.8451
10 I A 0.0000
11 E A -2.3670
12 N A -2.3724
13 A A 0.0000
14 Q A -2.2312
15 A A -1.8952
16 I A -1.1142
17 I A 0.0000
18 D A -3.0611
19 K A -2.7717
20 A A 0.0000
21 K A -2.6565
22 A A -1.9061
23 T A -1.6538
24 G A -1.6452
25 Q A -1.7080
26 V A 0.0000
27 P A -0.5921
28 A A -0.4125
29 A A -0.1901
30 A A -0.6154
31 L A -0.9340
32 A A -0.9123
33 Q A -1.4620
34 A A 0.0000
35 D A -2.2701
36 D A -2.3619
37 L A 0.0000
38 I A 0.0000
39 T A -1.4979
40 Q A -1.6756
41 A A 0.0000
42 K A -2.0580
43 A A -1.6552
44 A A -1.7539
45 Y A -1.6957
46 D A -2.6326
47 A A -2.0049
48 E A -2.7266
49 N A -1.9280
50 Y A -0.4823
51 V A 0.6917
52 E A -1.3933
53 A A 0.0000
54 V A -0.3697
55 K A -1.8661
56 L A -1.6640
57 A A 0.0000
58 Q A -2.6277
59 Q A -2.1812
60 A A 0.0000
61 V A -1.4140
62 D A -2.3180
63 V A -1.4044
64 V A 0.0000
65 L A -0.5995
66 D A -1.9062
67 A A -1.0949
68 L A -1.0131
69 P A -1.3460
70 K A -1.8768
Download PDB file
View in 3Dmol

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is likely a peptide. Results may be inaccurate. The input structure is globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.2511 1.9725 View CSV PDB
4.5 -0.3679 1.9491 View CSV PDB
5.0 -0.5176 1.9119 View CSV PDB
5.5 -0.6759 1.8666 View CSV PDB
6.0 -0.8172 1.8206 View CSV PDB
6.5 -0.9233 1.7811 View CSV PDB
7.0 -0.9905 1.7544 View CSV PDB
7.5 -1.0285 1.7707 View CSV PDB
8.0 -1.0486 1.8227 View CSV PDB
8.5 -1.0539 1.8751 View CSV PDB
9.0 -1.0376 1.9272 View CSV PDB